Recent advances in implicit solvent-based methods for biomolecular simulations
نویسندگان
چکیده
منابع مشابه
Recent advances in implicit solvent-based methods for biomolecular simulations.
Implicit solvent-based methods play an increasingly important role in molecular modeling of biomolecular structure and dynamics. Recent methodological developments have mainly focused on the extension of the generalized Born (GB) formalism for variable dielectric environments and accurate treatment of nonpolar solvation. Extensive efforts in parameterization of GB models and implicit solvent fo...
متن کاملAn efficient hybrid explicit/implicit solvent method for biomolecular simulations.
We present a new hybrid explicit/implicit solvent method for dynamics simulations of macromolecular systems. The method models explicitly the hydration of the solute by either a layer or sphere of water molecules, and the generalized Born (GB) theory is used to treat the bulk continuum solvent outside the explicit simulation volume. To reduce the computational cost, we implemented a multigrid m...
متن کاملA Hybrid Explicit/Implicit Solvent Technique for Biomolecular Simulations
NOTICES Disclaimers The findings in this report are not to be construed as an official Department of the Army position unless so designated by other authorized documents. Citation of manufacturer's or trade names does not constitute an official endorsement or approval of the use thereof. Destroy this report when it is no longer needed. Do not return it to the originator. Approved for public rel...
متن کاملImplicit Solvent Models for Simulations
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent model is based upon the quasi-chemical approach, distinct from the common integral equation trunk of the theory of liquid solutions. The idea is geometrical...
متن کاملRecent advances in extraction methods of medicinal plant components
Various novel techniques including ultrasound-assisted extraction, microwave-assisted extraction and supercritical fluid extraction have been developed for the extraction of medicinal plants in order to shorten the extraction time, decrease the solvent consumption, increase the extraction yield, and enhance the quality of extracts. This review was conducted to introduce and compare the conventi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Current Opinion in Structural Biology
سال: 2008
ISSN: 0959-440X
DOI: 10.1016/j.sbi.2008.01.003